BDBM16047 (4S)-4-[(2S)-2-[(2R,4S,5S)-5-[(2S)-2-[(2S)-2-[(4S)-4-amino-4-formamidobutanoic acid]-3-methylbutanamido]butanediamido]-4-hydroxy-2,7-dimethyloctanamido]propanamido]-4-{[(1S)-1-carboxy-2-phenylethyl]carbamoyl}butanoic acid::CHEMBL78946::EVNXXAEF::N-{(2R,4S,5S)-5-[(L-alpha-glutamyl-L-valyl-L-asparaginyl)amino]-4-hydroxy-2,7-dimethyloctanoyl}-L-alanyl-L-alpha-glutamyl-L-phenylalanine::OM99-2

SMILES CC(C)C[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@@H](N)CCC(O)=O)C(C)C)[C@@H](O)C[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](Cc1ccccc1)C(O)=O

InChI Key InChIKey=NIOCOJFPGCXNKL-ZKZXETMPSA-N

Data  16 KI  18 IC50  1 Kd

PDB links: 1 PDB ID matches this monomer.

  Tab Delimited (TSV)   2D SDfile   Computed 3D by Vconf -m prep SDfile
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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 18 hits for monomerid = 16047   

TargetBeta-secretase 1(Homo sapiens (Human))
Instituto De Biologia Experimental E Tecnol£Gica

Curated by ChEMBL
LigandPNGBDBM16047((4S)-4-[(2S)-2-[(2R,4S,5S)-5-[(2S)-2-[(2S)-2-[(4S)...)
Affinity DataIC50:  14nMAssay Description:Inhibition of human BACE1 (1 to 460 residues) expressed in baculovirus expression system using Rh-EVNLDAEFK-quencher as substrate after 90 mins by FR...More data for this Ligand-Target Pair
TargetBeta-secretase 1(Homo sapiens (Human))
Instituto De Biologia Experimental E Tecnol£Gica

Curated by ChEMBL
LigandPNGBDBM16047((4S)-4-[(2S)-2-[(2R,4S,5S)-5-[(2S)-2-[(2S)-2-[(4S)...)
Affinity DataIC50:  59nMAssay Description:Inhibition of recombinant human BACE1 using Mca-S-E-VeN-L-D-AEF-R-K(Dnp)-R-R-NH2 as substrate after 60 mins by fluorescence assayMore data for this Ligand-Target Pair
TargetBeta-secretase 1(Homo sapiens (Human))
Instituto De Biologia Experimental E Tecnol£Gica

Curated by ChEMBL
LigandPNGBDBM16047((4S)-4-[(2S)-2-[(2R,4S,5S)-5-[(2S)-2-[(2S)-2-[(4S)...)
Affinity DataIC50:  15nMAssay Description:Inhibition of recombinant human BACE1 (1 to 460 residues) expressed in baculovirus infected insect cells using Rh-EVNLDAEFK-Quencher as substrate inc...More data for this Ligand-Target Pair
TargetBeta-secretase 1(Homo sapiens (Human))
Instituto De Biologia Experimental E Tecnol£Gica

Curated by ChEMBL
LigandPNGBDBM16047((4S)-4-[(2S)-2-[(2R,4S,5S)-5-[(2S)-2-[(2S)-2-[(4S)...)
Affinity DataIC50:  3nMAssay Description:Inhibition of recombinant human BACE1 (1 to 460 residues) expressed in baculovirus-infected insect cells using Rh-EVNLDAEFK-quencher as substrate mea...More data for this Ligand-Target Pair
TargetBeta-secretase 1(Homo sapiens (Human))
Instituto De Biologia Experimental E Tecnol£Gica

Curated by ChEMBL
LigandPNGBDBM16047((4S)-4-[(2S)-2-[(2R,4S,5S)-5-[(2S)-2-[(2S)-2-[(4S)...)
Affinity DataIC50:  14nMAssay Description:Inhibition of human BACE1 using Rh-EVNLDAEFK-quencher as substrate measured after 60 mins by FRET assayMore data for this Ligand-Target Pair
TargetBeta-secretase 1(Homo sapiens (Human))
Instituto De Biologia Experimental E Tecnol£Gica

Curated by ChEMBL
LigandPNGBDBM16047((4S)-4-[(2S)-2-[(2R,4S,5S)-5-[(2S)-2-[(2S)-2-[(4S)...)
Affinity DataIC50:  3nMAssay Description:Inhibition of BACE1 (unknown origin) expressed in baculovirus expression system using Rh-EVNLDAEFK-Quencher as substrate after 90 mins by FRET assayMore data for this Ligand-Target Pair
TargetBeta-secretase 1(Homo sapiens (Human))
Instituto De Biologia Experimental E Tecnol£Gica

Curated by ChEMBL
LigandPNGBDBM16047((4S)-4-[(2S)-2-[(2R,4S,5S)-5-[(2S)-2-[(2S)-2-[(4S)...)
Affinity DataIC50:  2nMAssay Description:Inhibition of human recombinant BACE1 ectodomain after 1 hr by fluorescence analysisMore data for this Ligand-Target Pair
TargetBeta-secretase 1(Homo sapiens (Human))
Instituto De Biologia Experimental E Tecnol£Gica

Curated by ChEMBL
LigandPNGBDBM16047((4S)-4-[(2S)-2-[(2R,4S,5S)-5-[(2S)-2-[(2S)-2-[(4S)...)
Affinity DataIC50:  250nMAssay Description:Inhibition of BACE1 at 20 ug/ml by FRET assayMore data for this Ligand-Target Pair
TargetBeta-secretase 1(Homo sapiens (Human))
Instituto De Biologia Experimental E Tecnol£Gica

Curated by ChEMBL
LigandPNGBDBM16047((4S)-4-[(2S)-2-[(2R,4S,5S)-5-[(2S)-2-[(2S)-2-[(4S)...)
Affinity DataIC50:  3.00E+4nMAssay Description:Inhibition of BACE1More data for this Ligand-Target Pair
TargetBeta-secretase 1(Homo sapiens (Human))
Instituto De Biologia Experimental E Tecnol£Gica

Curated by ChEMBL
LigandPNGBDBM16047((4S)-4-[(2S)-2-[(2R,4S,5S)-5-[(2S)-2-[(2S)-2-[(4S)...)
Affinity DataIC50:  10nMAssay Description:Inhibition of BACE-1More data for this Ligand-Target Pair
TargetBeta-secretase 1(Homo sapiens (Human))
Instituto De Biologia Experimental E Tecnol£Gica

Curated by ChEMBL
LigandPNGBDBM16047((4S)-4-[(2S)-2-[(2R,4S,5S)-5-[(2S)-2-[(2S)-2-[(4S)...)
Affinity DataIC50:  71nMAssay Description:Inhibition of human recombinant C-terminal histidine-tagged BACE1 expressed in baculovirus-infected insect cells by FRET assayMore data for this Ligand-Target Pair
TargetBeta-secretase 1(Homo sapiens (Human))
Instituto De Biologia Experimental E Tecnol£Gica

Curated by ChEMBL
LigandPNGBDBM16047((4S)-4-[(2S)-2-[(2R,4S,5S)-5-[(2S)-2-[(2S)-2-[(4S)...)
Affinity DataIC50:  1.60nMAssay Description:Inhibition of human BACE1 by FRETMore data for this Ligand-Target Pair
TargetBeta-secretase 1(Homo sapiens (Human))
Instituto De Biologia Experimental E Tecnol£Gica

Curated by ChEMBL
LigandPNGBDBM16047((4S)-4-[(2S)-2-[(2R,4S,5S)-5-[(2S)-2-[(2S)-2-[(4S)...)
Affinity DataIC50:  1.60nMAssay Description:Inhibition of human BACE1 by FRET based peptide cleavage assayMore data for this Ligand-Target Pair
TargetBeta-secretase 1(Homo sapiens (Human))
Instituto De Biologia Experimental E Tecnol£Gica

Curated by ChEMBL
LigandPNGBDBM16047((4S)-4-[(2S)-2-[(2R,4S,5S)-5-[(2S)-2-[(2S)-2-[(4S)...)
Affinity DataIC50:  2nMAssay Description:Compound was tested for its inhibitory activity against human beta-Secretase (BACE)More data for this Ligand-Target Pair
TargetBeta-secretase 1(Homo sapiens (Human))
Instituto De Biologia Experimental E Tecnol£Gica

Curated by ChEMBL
LigandPNGBDBM16047((4S)-4-[(2S)-2-[(2R,4S,5S)-5-[(2S)-2-[(2S)-2-[(4S)...)
Affinity DataIC50:  14nMpH: 8.0Assay Description:In vitro AChEI activity was performed based on the modified Ellman's methodas previously reported by our group using a 96-well plate reader (BioTek E...More data for this Ligand-Target Pair
TargetCathepsin D(Homo sapiens (Human))
Universite De Montreal At Succursale Centre-Ville

LigandPNGBDBM16047((4S)-4-[(2S)-2-[(2R,4S,5S)-5-[(2S)-2-[(2S)-2-[(4S)...)
Affinity DataIC50:  6nMT: 2°CAssay Description:Inhibition assays were done in black 96-well plates by adding test compounds to the respective enzyme in assay buffer. Plates were incubated at room ...More data for this Ligand-Target Pair
In DepthDetails ArticlePubMed
TargetBeta-secretase 1(Homo sapiens (Human))
Instituto De Biologia Experimental E Tecnol£Gica

Curated by ChEMBL
LigandPNGBDBM16047((4S)-4-[(2S)-2-[(2R,4S,5S)-5-[(2S)-2-[(2S)-2-[(4S)...)
Affinity DataIC50:  14nMAssay Description:Inhibition of recombinant human BACE1 (1 to 460 residues) expressed in baculovirus-infected insect cells using Rh-EVNLDAEFK-quencher as substrate mea...More data for this Ligand-Target Pair
TargetBeta-secretase 1 [1-453](Homo sapiens (Human))
Universite De Montreal At Succursale Centre-Ville

LigandPNGBDBM16047((4S)-4-[(2S)-2-[(2R,4S,5S)-5-[(2S)-2-[(2S)-2-[(4S)...)
Affinity DataIC50:  0.600nMpH: 4.5 T: 2°CAssay Description:Inhibition assays were done in black 96-well plates by adding test compounds to the respective enzyme in assay buffer. Plates were incubated at room ...More data for this Ligand-Target Pair